REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f90_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYKLIMLRHG EGAWNKENRF CSWVDQKLNS EGMEEARNCG KQLKALNFEF DATA SEQUENCE DLVFTSVLNR SIHTAWLILE ELGQEWVPVE SSWRLNERHY GALIGLNREQ DATA SEQUENCE MALNHGEEQV RLWRRSYNVT PPPIEESHPY YQEIYNDRRY KVCDVPLDQL DATA SEQUENCE PRSESLKDVL ERLLPYWNER IAPEVLRGKT ILISAHGNSS RALLKHLEGI DATA SEQUENCE SDEDIINITL PTGVPILLEL DENLRAVGPH QFLGDQEAIQ AAIKKVEDQG DATA SEQUENCE KVKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.352 176.600 -0.414 0.000 0.988 3 K CA 0.000 56.085 56.287 -0.336 0.000 0.838 3 K CB 0.000 32.209 32.500 -0.485 0.000 1.064 4 Y N 1.403 121.728 120.300 0.041 0.000 2.499 4 Y HA 0.558 5.108 4.550 -0.000 0.000 0.347 4 Y C -0.713 175.234 175.900 0.079 0.000 0.987 4 Y CA -0.949 57.185 58.100 0.057 0.000 1.044 4 Y CB 2.256 40.758 38.460 0.071 0.000 1.245 4 Y HN -0.222 nan 8.280 nan 0.000 0.461 5 K N 2.955 123.513 120.400 0.264 0.000 2.464 5 K HA 0.710 5.029 4.320 -0.000 0.000 0.253 5 K C -1.842 174.920 176.600 0.271 0.000 0.933 5 K CA -0.943 55.481 56.287 0.228 0.000 0.801 5 K CB 2.683 35.295 32.500 0.186 0.000 1.271 5 K HN 0.534 nan 8.250 nan 0.000 0.430 6 L N -0.709 120.672 121.223 0.264 0.000 2.376 6 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 6 L C -1.155 175.855 176.870 0.233 0.000 1.013 6 L CA -0.920 54.092 54.840 0.286 0.000 0.822 6 L CB 1.048 43.269 42.059 0.271 0.000 1.388 6 L HN 0.367 nan 8.230 nan 0.000 0.413 7 I N 2.411 123.119 120.570 0.230 0.000 2.441 7 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 7 I C -0.332 175.818 176.117 0.055 0.000 0.994 7 I CA -0.292 61.068 61.300 0.100 0.000 1.144 7 I CB 1.630 39.656 38.000 0.043 0.000 1.314 7 I HN 0.857 nan 8.210 nan 0.000 0.445 8 M N 7.830 127.438 119.600 0.012 0.000 2.572 8 M HA 0.757 5.237 4.480 -0.000 0.000 0.299 8 M C -1.976 174.309 176.300 -0.024 0.000 1.205 8 M CA -0.669 54.626 55.300 -0.010 0.000 0.876 8 M CB 3.189 35.775 32.600 -0.023 0.000 1.728 8 M HN 0.568 nan 8.290 nan 0.000 0.458 9 L N 0.425 121.626 121.223 -0.038 0.000 2.710 9 L HA 0.637 4.976 4.340 -0.000 0.000 0.260 9 L C -1.808 175.020 176.870 -0.069 0.000 0.993 9 L CA -1.038 53.783 54.840 -0.032 0.000 0.877 9 L CB 2.039 44.076 42.059 -0.037 0.000 1.461 9 L HN 0.875 nan 8.230 nan 0.000 0.413 10 R N 0.858 121.310 120.500 -0.080 0.000 2.404 10 R HA 0.391 4.731 4.340 -0.000 0.000 0.291 10 R C -0.484 175.675 176.300 -0.236 0.000 1.025 10 R CA -0.410 55.585 56.100 -0.174 0.000 0.991 10 R CB 0.584 30.776 30.300 -0.180 0.000 1.053 10 R HN 0.956 nan 8.270 nan 0.000 0.479 11 H N 1.223 120.202 119.070 -0.152 0.000 2.983 11 H HA 0.151 4.707 4.556 -0.000 0.000 0.361 11 H C 0.424 175.713 175.328 -0.066 0.000 1.145 11 H CA 0.133 56.094 56.048 -0.144 0.000 1.404 11 H CB 0.237 29.881 29.762 -0.198 0.000 1.356 11 H HN 0.746 nan 8.280 nan 0.000 0.612 12 G N 0.810 109.670 108.800 0.101 0.000 2.594 12 G HA2 0.050 4.009 3.960 -0.000 0.000 0.243 12 G HA3 0.050 4.009 3.960 -0.000 0.000 0.243 12 G C -0.409 174.605 174.900 0.190 0.000 1.229 12 G CA -0.428 44.718 45.100 0.075 0.000 0.843 12 G HN 0.962 nan 8.290 nan 0.000 0.578 13 E N -0.369 119.890 120.200 0.098 0.000 2.534 13 E HA 0.267 4.617 4.350 -0.000 0.000 0.264 13 E C 0.689 177.374 176.600 0.140 0.000 0.981 13 E CA 0.390 56.863 56.400 0.121 0.000 0.948 13 E CB 0.169 29.906 29.700 0.062 0.000 0.934 13 E HN 0.500 nan 8.360 nan 0.000 0.459 14 G N 1.818 110.718 108.800 0.165 0.000 2.600 14 G HA2 0.494 4.454 3.960 -0.000 0.000 0.303 14 G HA3 0.494 4.454 3.960 -0.000 0.000 0.303 14 G C 0.444 175.434 174.900 0.150 0.000 1.253 14 G CA -0.086 45.082 45.100 0.114 0.000 0.974 14 G HN 0.654 nan 8.290 nan 0.000 0.483 15 A N -0.617 122.307 122.820 0.172 0.000 1.917 15 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 15 A C 1.932 179.663 177.584 0.244 0.000 1.182 15 A CA 1.783 53.939 52.037 0.199 0.000 0.633 15 A CB -0.665 18.473 19.000 0.230 0.000 0.819 15 A HN 0.694 nan 8.150 nan 0.000 0.448 16 W N 0.263 121.558 121.300 -0.007 0.000 2.425 16 W HA -0.059 4.600 4.660 -0.000 0.000 0.277 16 W C 1.930 178.441 176.519 -0.014 0.000 1.231 16 W CA 1.128 58.463 57.345 -0.017 0.000 1.248 16 W CB -0.922 28.523 29.460 -0.026 0.000 1.117 16 W HN 0.467 nan 8.180 nan 0.000 0.568 17 N N 0.083 118.920 118.700 0.230 0.000 2.142 17 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 17 N C 1.677 177.225 175.510 0.062 0.000 1.023 17 N CA 1.542 54.673 53.050 0.135 0.000 0.852 17 N CB -0.388 38.186 38.487 0.145 0.000 0.998 17 N HN 0.078 nan 8.380 nan 0.000 0.424 18 K N 1.206 121.643 120.400 0.061 0.000 2.057 18 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 18 K C 1.145 177.735 176.600 -0.016 0.000 1.050 18 K CA 1.149 57.448 56.287 0.020 0.000 0.935 18 K CB 0.123 32.639 32.500 0.026 0.000 0.715 18 K HN 0.228 nan 8.250 nan 0.000 0.439 19 E N 0.288 120.466 120.200 -0.037 0.000 2.482 19 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 19 E C -0.143 176.383 176.600 -0.124 0.000 1.047 19 E CA 0.009 56.348 56.400 -0.102 0.000 0.869 19 E CB 0.020 29.608 29.700 -0.187 0.000 0.836 19 E HN 0.300 nan 8.360 nan 0.000 0.520 20 N N 1.368 120.012 118.700 -0.094 0.000 2.756 20 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 20 N C -1.433 173.944 175.510 -0.222 0.000 1.062 20 N CA 0.594 53.563 53.050 -0.136 0.000 0.696 20 N CB -0.929 37.481 38.487 -0.130 0.000 0.946 20 N HN 0.122 nan 8.380 nan 0.000 0.548 21 R N 0.197 120.589 120.500 -0.180 0.000 2.599 21 R HA 0.389 4.729 4.340 -0.000 0.000 0.295 21 R C -0.289 176.033 176.300 0.035 0.000 0.963 21 R CA -0.795 55.189 56.100 -0.192 0.000 0.883 21 R CB 0.685 30.768 30.300 -0.361 0.000 1.171 21 R HN 0.007 nan 8.270 nan 0.000 0.450 22 F N 1.108 121.099 119.950 0.068 0.000 2.602 22 F HA -0.078 4.449 4.527 -0.000 0.000 0.385 22 F C 1.466 177.445 175.800 0.298 0.000 1.063 22 F CA -0.028 57.999 58.000 0.045 0.000 1.233 22 F CB 0.434 39.273 39.000 -0.269 0.000 1.067 22 F HN 0.596 nan 8.300 nan 0.000 0.564 23 C N 1.608 121.159 119.300 0.418 0.000 2.393 23 C HA 0.157 4.617 4.460 -0.000 0.000 0.332 23 C C 2.120 177.073 174.990 -0.061 0.000 1.423 23 C CA 1.123 60.164 59.018 0.039 0.000 2.097 23 C CB -0.576 27.096 27.740 -0.113 0.000 2.274 23 C HN 1.092 nan 8.230 nan 0.000 0.570 24 S N -0.471 115.299 115.700 0.116 0.000 4.054 24 S HA -0.341 4.129 4.470 -0.000 0.000 0.618 24 S C 0.587 175.169 174.600 -0.031 0.000 2.026 24 S CA 2.031 60.287 58.200 0.093 0.000 4.205 24 S CB -1.757 61.516 63.200 0.122 0.000 0.233 24 S HN 0.688 nan 8.310 nan 0.000 0.612 25 W N 2.611 123.644 121.300 -0.445 0.000 2.825 25 W HA 0.299 4.959 4.660 -0.000 0.000 0.243 25 W C 0.910 177.201 176.519 -0.380 0.000 1.293 25 W CA 0.378 57.451 57.345 -0.453 0.000 1.403 25 W CB -1.084 27.980 29.460 -0.659 0.000 1.134 25 W HN 0.360 nan 8.180 nan 0.000 0.666 26 V N 1.808 121.567 119.914 -0.258 0.000 2.585 26 V HA -0.131 3.989 4.120 -0.000 0.000 0.296 26 V C 0.560 176.421 176.094 -0.388 0.000 1.035 26 V CA 0.037 62.109 62.300 -0.380 0.000 1.084 26 V CB 0.651 31.984 31.823 -0.817 0.000 0.953 26 V HN -0.181 nan 8.190 nan 0.000 0.483 27 D N 4.060 124.302 120.400 -0.264 0.000 2.885 27 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 27 D C 0.818 176.966 176.300 -0.253 0.000 1.129 27 D CA -0.125 53.734 54.000 -0.235 0.000 0.991 27 D CB -0.036 40.672 40.800 -0.153 0.000 1.137 27 D HN 0.747 nan 8.370 nan 0.000 0.459 28 Q N 0.002 119.573 119.800 -0.382 0.000 2.392 28 Q HA 0.098 4.438 4.340 -0.000 0.000 0.262 28 Q C -0.281 175.590 176.000 -0.215 0.000 1.003 28 Q CA -0.060 55.541 55.803 -0.337 0.000 0.888 28 Q CB 1.306 29.732 28.738 -0.519 0.000 1.260 28 Q HN 0.012 nan 8.270 nan 0.000 0.435 29 K N 1.811 122.130 120.400 -0.135 0.000 2.109 29 K HA 0.399 4.719 4.320 -0.000 0.000 0.243 29 K C -0.203 176.335 176.600 -0.104 0.000 1.006 29 K CA -0.810 55.399 56.287 -0.129 0.000 0.917 29 K CB 0.805 33.229 32.500 -0.126 0.000 1.081 29 K HN 0.527 nan 8.250 nan 0.000 0.468 30 L N 2.095 123.251 121.223 -0.112 0.000 2.452 30 L HA 0.062 4.402 4.340 -0.000 0.000 0.267 30 L C 0.538 177.389 176.870 -0.031 0.000 1.188 30 L CA -0.468 54.342 54.840 -0.050 0.000 0.821 30 L CB 0.117 42.150 42.059 -0.043 0.000 1.102 30 L HN 0.761 nan 8.230 nan 0.000 0.470 31 N N -0.474 118.232 118.700 0.009 0.000 2.604 31 N HA 0.231 4.970 4.740 -0.000 0.000 0.297 31 N C 0.463 175.978 175.510 0.009 0.000 1.266 31 N CA -0.760 52.298 53.050 0.013 0.000 0.961 31 N CB 0.534 39.042 38.487 0.035 0.000 1.166 31 N HN 0.415 nan 8.380 nan 0.000 0.601 32 S N -0.201 115.505 115.700 0.010 0.000 2.365 32 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 32 S C 1.325 175.934 174.600 0.014 0.000 1.039 32 S CA 1.720 59.926 58.200 0.010 0.000 1.033 32 S CB -0.525 62.681 63.200 0.010 0.000 0.887 32 S HN 0.686 nan 8.310 nan 0.000 0.447 33 E N 0.899 121.110 120.200 0.018 0.000 2.085 33 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 33 E C 2.314 178.927 176.600 0.022 0.000 0.994 33 E CA 1.106 57.517 56.400 0.018 0.000 0.801 33 E CB -0.728 28.983 29.700 0.019 0.000 0.743 33 E HN 0.539 nan 8.360 nan 0.000 0.453 34 G N 0.272 109.090 108.800 0.030 0.000 2.408 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 34 G C 1.517 176.435 174.900 0.030 0.000 1.150 34 G CA 0.852 45.975 45.100 0.038 0.000 0.776 34 G HN 0.128 nan 8.290 nan 0.000 0.542 35 M N -0.088 119.524 119.600 0.021 0.000 2.175 35 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 35 M C 2.370 178.686 176.300 0.027 0.000 1.063 35 M CA 1.418 56.732 55.300 0.023 0.000 1.119 35 M CB -0.127 32.482 32.600 0.015 0.000 1.377 35 M HN 0.188 nan 8.290 nan 0.000 0.415 36 E N 0.888 121.101 120.200 0.022 0.000 2.106 36 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 36 E C 1.682 178.294 176.600 0.020 0.000 0.984 36 E CA 1.383 57.796 56.400 0.021 0.000 0.806 36 E CB 0.035 29.745 29.700 0.017 0.000 0.750 36 E HN 0.459 nan 8.360 nan 0.000 0.458 37 E N -0.201 120.009 120.200 0.017 0.000 2.077 37 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 37 E C 2.045 178.653 176.600 0.013 0.000 0.989 37 E CA 0.961 57.369 56.400 0.012 0.000 0.800 37 E CB -0.209 29.495 29.700 0.006 0.000 0.746 37 E HN 0.357 nan 8.360 nan 0.000 0.452 38 A N 1.549 124.380 122.820 0.018 0.000 1.902 38 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 38 A C 2.081 179.679 177.584 0.024 0.000 1.181 38 A CA 1.252 53.300 52.037 0.018 0.000 0.623 38 A CB -0.382 18.634 19.000 0.027 0.000 0.818 38 A HN 0.070 nan 8.150 nan 0.000 0.443 39 R N -0.397 120.122 120.500 0.032 0.000 2.120 39 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 39 R C 1.691 178.011 176.300 0.033 0.000 1.123 39 R CA 1.283 57.405 56.100 0.036 0.000 0.975 39 R CB -0.296 30.026 30.300 0.037 0.000 0.866 39 R HN 0.511 nan 8.270 nan 0.000 0.446 40 N N 0.346 119.063 118.700 0.027 0.000 2.188 40 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 40 N C 1.754 177.282 175.510 0.029 0.000 1.018 40 N CA 1.004 54.071 53.050 0.027 0.000 0.858 40 N CB -0.367 38.133 38.487 0.022 0.000 0.989 40 N HN 0.216 nan 8.380 nan 0.000 0.426 41 C N 0.335 119.648 119.300 0.022 0.000 2.429 41 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 41 C C 2.771 177.777 174.990 0.027 0.000 1.262 41 C CA 0.839 59.867 59.018 0.017 0.000 1.733 41 C CB -1.374 26.366 27.740 -0.001 0.000 2.010 41 C HN 0.516 nan 8.230 nan 0.000 0.483 42 G N 0.501 109.322 108.800 0.035 0.000 2.418 42 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 42 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 42 G C 1.692 176.634 174.900 0.069 0.000 1.158 42 G CA 0.720 45.855 45.100 0.058 0.000 0.771 42 G HN 0.620 nan 8.290 nan 0.000 0.545 43 K N 0.084 120.518 120.400 0.057 0.000 2.057 43 K HA -0.071 4.248 4.320 -0.000 0.000 0.207 43 K C 2.733 179.372 176.600 0.066 0.000 1.049 43 K CA 1.265 57.587 56.287 0.059 0.000 0.931 43 K CB -0.172 32.357 32.500 0.047 0.000 0.714 43 K HN 0.369 nan 8.250 nan 0.000 0.440 44 Q N 0.714 120.550 119.800 0.060 0.000 2.084 44 Q HA -0.097 4.242 4.340 -0.000 0.000 0.202 44 Q C 2.181 178.238 176.000 0.095 0.000 0.978 44 Q CA 1.172 57.015 55.803 0.068 0.000 0.844 44 Q CB -0.127 28.643 28.738 0.053 0.000 0.898 44 Q HN 0.285 nan 8.270 nan 0.000 0.426 45 L N 0.706 121.978 121.223 0.082 0.000 2.141 45 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 45 L C 2.534 179.534 176.870 0.218 0.000 1.094 45 L CA 1.081 55.990 54.840 0.116 0.000 0.763 45 L CB -0.369 41.721 42.059 0.051 0.000 0.908 45 L HN 0.180 nan 8.230 nan 0.000 0.437 46 K N 0.630 121.120 120.400 0.149 0.000 2.057 46 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 46 K C 2.149 178.814 176.600 0.110 0.000 1.050 46 K CA 1.158 57.522 56.287 0.127 0.000 0.935 46 K CB -0.050 32.508 32.500 0.097 0.000 0.715 46 K HN 0.238 nan 8.250 nan 0.000 0.439 47 A N 1.083 123.965 122.820 0.102 0.000 2.024 47 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 47 A C 1.798 179.436 177.584 0.090 0.000 1.164 47 A CA 1.115 53.201 52.037 0.082 0.000 0.643 47 A CB -0.361 18.684 19.000 0.074 0.000 0.806 47 A HN 0.344 nan 8.150 nan 0.000 0.451 48 L N -1.237 120.075 121.223 0.148 0.000 2.611 48 L HA 0.124 4.463 4.340 -0.000 0.000 0.229 48 L C 0.091 176.983 176.870 0.038 0.000 1.137 48 L CA 0.180 55.107 54.840 0.144 0.000 0.901 48 L CB -0.622 41.633 42.059 0.327 0.000 1.098 48 L HN 0.540 nan 8.230 nan 0.000 0.456 49 N N -1.411 117.319 118.700 0.051 0.000 2.741 49 N HA -0.226 4.513 4.740 -0.000 0.000 0.250 49 N C -0.214 175.236 175.510 -0.100 0.000 1.115 49 N CA -0.007 53.029 53.050 -0.023 0.000 0.724 49 N CB -1.349 37.094 38.487 -0.073 0.000 1.090 49 N HN 0.130 nan 8.380 nan 0.000 0.558 50 F N 1.813 121.680 119.950 -0.139 0.000 2.578 50 F HA 0.067 4.593 4.527 -0.000 0.000 0.376 50 F C 1.156 176.746 175.800 -0.349 0.000 1.085 50 F CA 0.653 58.454 58.000 -0.331 0.000 1.260 50 F CB 0.490 39.187 39.000 -0.505 0.000 1.095 50 F HN -0.007 nan 8.300 nan 0.000 0.573 51 E N 4.615 124.659 120.200 -0.261 0.000 2.437 51 E HA 0.195 4.545 4.350 -0.000 0.000 0.238 51 E C -1.047 175.457 176.600 -0.160 0.000 0.969 51 E CA -0.465 55.857 56.400 -0.131 0.000 0.759 51 E CB 0.777 30.459 29.700 -0.030 0.000 1.283 51 E HN 0.341 nan 8.360 nan 0.000 0.416 52 F N 1.469 121.454 119.950 0.059 0.000 2.459 52 F HA 0.056 4.583 4.527 -0.000 0.000 0.346 52 F C 1.522 177.286 175.800 -0.059 0.000 1.128 52 F CA 0.236 58.246 58.000 0.017 0.000 1.268 52 F CB 0.738 39.719 39.000 -0.032 0.000 1.161 52 F HN 0.397 nan 8.300 nan 0.000 0.583 53 D N 1.645 122.156 120.400 0.184 0.000 2.422 53 D HA 0.245 4.884 4.640 -0.000 0.000 0.218 53 D C 0.007 176.328 176.300 0.035 0.000 1.047 53 D CA 0.771 54.830 54.000 0.099 0.000 0.885 53 D CB 0.786 41.654 40.800 0.114 0.000 1.035 53 D HN 0.218 nan 8.370 nan 0.000 0.502 54 L N 0.411 121.655 121.223 0.035 0.000 2.506 54 L HA 0.420 4.759 4.340 -0.000 0.000 0.257 54 L C -1.261 175.491 176.870 -0.196 0.000 0.964 54 L CA -0.841 53.922 54.840 -0.129 0.000 0.836 54 L CB 3.232 45.201 42.059 -0.149 0.000 1.384 54 L HN -0.382 nan 8.230 nan 0.000 0.410 55 V N 1.748 121.428 119.914 -0.390 0.000 2.588 55 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 55 V C -1.039 174.752 176.094 -0.505 0.000 1.042 55 V CA -0.448 61.642 62.300 -0.349 0.000 0.877 55 V CB 2.016 33.672 31.823 -0.278 0.000 0.996 55 V HN 0.395 nan 8.190 nan 0.000 0.425 56 F N 2.466 122.389 119.950 -0.045 0.000 2.520 56 F HA 0.778 5.305 4.527 -0.000 0.000 0.322 56 F C 0.514 176.301 175.800 -0.021 0.000 1.103 56 F CA -0.360 57.652 58.000 0.019 0.000 0.926 56 F CB 2.433 41.490 39.000 0.096 0.000 1.154 56 F HN 0.608 nan 8.300 nan 0.000 0.453 57 T N -1.618 113.013 114.554 0.128 0.000 2.778 57 T HA 0.693 5.043 4.350 -0.000 0.000 0.293 57 T C -0.216 174.476 174.700 -0.014 0.000 1.144 57 T CA -0.671 61.426 62.100 -0.004 0.000 1.010 57 T CB 1.340 70.131 68.868 -0.129 0.000 1.325 57 T HN 0.619 nan 8.240 nan 0.000 0.515 58 S N -0.155 115.518 115.700 -0.046 0.000 2.666 58 S HA 0.460 4.930 4.470 -0.000 0.000 0.279 58 S C 1.345 175.873 174.600 -0.119 0.000 1.149 58 S CA -0.075 58.090 58.200 -0.058 0.000 1.020 58 S CB 0.460 63.713 63.200 0.088 0.000 1.127 58 S HN 1.598 nan 8.310 nan 0.000 0.537 59 V N -1.641 118.175 119.914 -0.163 0.000 3.596 59 V HA 0.431 4.551 4.120 -0.000 0.000 0.289 59 V C 0.134 176.079 176.094 -0.249 0.000 1.336 59 V CA -0.163 62.007 62.300 -0.216 0.000 1.137 59 V CB -1.345 30.321 31.823 -0.261 0.000 0.966 59 V HN 0.588 nan 8.190 nan 0.000 0.428 60 L N 3.257 124.359 121.223 -0.200 0.000 2.290 60 L HA 0.344 4.683 4.340 -0.000 0.000 0.284 60 L C 1.959 178.720 176.870 -0.181 0.000 1.078 60 L CA -0.032 54.693 54.840 -0.191 0.000 0.815 60 L CB 1.067 43.038 42.059 -0.147 0.000 1.162 60 L HN 0.385 nan 8.230 nan 0.000 0.435 61 N N 4.978 123.563 118.700 -0.192 0.000 2.348 61 N HA -0.250 4.489 4.740 -0.000 0.000 0.185 61 N C 1.475 176.902 175.510 -0.138 0.000 1.019 61 N CA 1.249 54.183 53.050 -0.193 0.000 0.880 61 N CB -0.047 38.399 38.487 -0.068 0.000 0.965 61 N HN 0.715 nan 8.380 nan 0.000 0.437 62 R N 0.908 121.316 120.500 -0.153 0.000 2.148 62 R HA -0.021 4.319 4.340 -0.000 0.000 0.227 62 R C 2.240 178.430 176.300 -0.183 0.000 1.103 62 R CA 1.597 57.593 56.100 -0.173 0.000 0.983 62 R CB -0.476 29.616 30.300 -0.346 0.000 0.874 62 R HN 0.351 nan 8.270 nan 0.000 0.451 63 S N 0.922 116.477 115.700 -0.241 0.000 2.425 63 S HA 0.026 4.495 4.470 -0.000 0.000 0.225 63 S C 2.035 176.450 174.600 -0.308 0.000 1.024 63 S CA 0.313 58.346 58.200 -0.278 0.000 0.951 63 S CB -0.269 62.722 63.200 -0.348 0.000 0.796 63 S HN 0.309 nan 8.310 nan 0.000 0.498 64 I N 1.446 121.759 120.570 -0.428 0.000 2.163 64 I HA -0.140 4.030 4.170 -0.000 0.000 0.240 64 I C 2.878 178.417 176.117 -0.962 0.000 1.081 64 I CA 1.401 62.246 61.300 -0.759 0.000 1.353 64 I CB -0.593 36.827 38.000 -0.967 0.000 1.054 64 I HN 0.339 nan 8.210 nan 0.000 0.407 65 H N 0.392 119.071 119.070 -0.652 0.000 2.421 65 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 65 H C 2.386 177.622 175.328 -0.153 0.000 1.087 65 H CA 1.858 57.692 56.048 -0.356 0.000 1.330 65 H CB -0.299 29.348 29.762 -0.192 0.000 1.388 65 H HN 0.308 nan 8.280 nan 0.000 0.526 66 T N 0.693 115.209 114.554 -0.064 0.000 2.708 66 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 66 T C 2.309 176.977 174.700 -0.053 0.000 1.037 66 T CA 1.215 63.294 62.100 -0.035 0.000 1.146 66 T CB -0.321 68.515 68.868 -0.054 0.000 0.865 66 T HN 0.450 nan 8.240 nan 0.000 0.435 67 A N 0.826 123.566 122.820 -0.133 0.000 1.902 67 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 67 A C 2.096 179.711 177.584 0.051 0.000 1.181 67 A CA 1.240 53.211 52.037 -0.111 0.000 0.623 67 A CB -0.944 17.948 19.000 -0.180 0.000 0.818 67 A HN 0.566 nan 8.150 nan 0.000 0.443 68 W N 0.079 121.317 121.300 -0.103 0.000 2.338 68 W HA -0.081 4.578 4.660 -0.000 0.000 0.304 68 W C 2.082 178.577 176.519 -0.040 0.000 1.212 68 W CA 0.778 58.074 57.345 -0.082 0.000 1.264 68 W CB -1.310 28.102 29.460 -0.081 0.000 1.142 68 W HN 0.270 nan 8.180 nan 0.000 0.512 69 L N -0.620 120.736 121.223 0.222 0.000 2.056 69 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 69 L C 2.333 179.251 176.870 0.080 0.000 1.078 69 L CA 1.084 56.004 54.840 0.134 0.000 0.749 69 L CB -0.824 41.301 42.059 0.110 0.000 0.901 69 L HN -0.133 nan 8.230 nan 0.000 0.433 70 I N -0.334 120.266 120.570 0.050 0.000 2.179 70 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 70 I C 2.395 178.534 176.117 0.037 0.000 1.088 70 I CA 1.402 62.716 61.300 0.024 0.000 1.357 70 I CB -0.196 37.780 38.000 -0.041 0.000 1.051 70 I HN 0.216 nan 8.210 nan 0.000 0.409 71 L N 0.234 121.470 121.223 0.022 0.000 2.083 71 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 71 L C 2.576 179.456 176.870 0.017 0.000 1.083 71 L CA 1.394 56.236 54.840 0.002 0.000 0.752 71 L CB -0.576 41.461 42.059 -0.038 0.000 0.899 71 L HN 0.337 nan 8.230 nan 0.000 0.433 72 E N 0.138 120.359 120.200 0.035 0.000 2.072 72 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 72 E C 1.994 178.623 176.600 0.048 0.000 0.985 72 E CA 0.924 57.345 56.400 0.035 0.000 0.801 72 E CB 0.188 29.912 29.700 0.040 0.000 0.750 72 E HN 0.344 nan 8.360 nan 0.000 0.452 73 E N 0.417 120.650 120.200 0.055 0.000 2.153 73 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 73 E C 2.126 178.768 176.600 0.071 0.000 0.988 73 E CA 0.802 57.238 56.400 0.060 0.000 0.811 73 E CB -0.061 29.675 29.700 0.060 0.000 0.746 73 E HN 0.418 nan 8.360 nan 0.000 0.466 74 L N -0.717 120.554 121.223 0.080 0.000 2.509 74 L HA 0.116 4.455 4.340 -0.000 0.000 0.222 74 L C 1.327 178.253 176.870 0.093 0.000 1.123 74 L CA 0.450 55.349 54.840 0.098 0.000 0.856 74 L CB -0.082 42.057 42.059 0.134 0.000 0.985 74 L HN 0.191 nan 8.230 nan 0.000 0.456 75 G N 0.516 109.363 108.800 0.079 0.000 2.176 75 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 75 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 75 G C 0.397 175.376 174.900 0.131 0.000 1.024 75 G CA 0.154 45.318 45.100 0.106 0.000 0.755 75 G HN 0.505 nan 8.290 nan 0.000 0.507 76 Q N -0.949 118.847 119.800 -0.005 0.000 2.182 76 Q HA 0.317 4.657 4.340 -0.000 0.000 0.270 76 Q C 1.383 177.111 176.000 -0.453 0.000 0.861 76 Q CA -0.148 55.469 55.803 -0.309 0.000 1.098 76 Q CB 0.372 28.945 28.738 -0.274 0.000 1.188 76 Q HN 0.562 nan 8.270 nan 0.000 0.464 77 E N 0.513 120.612 120.200 -0.169 0.000 2.331 77 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 77 E C 1.199 177.724 176.600 -0.125 0.000 1.008 77 E CA 1.258 57.579 56.400 -0.132 0.000 0.843 77 E CB -0.069 29.596 29.700 -0.059 0.000 0.761 77 E HN 0.605 nan 8.360 nan 0.000 0.507 78 W N -0.069 121.221 121.300 -0.017 0.000 2.800 78 W HA 0.177 4.837 4.660 -0.000 0.000 0.249 78 W C -0.190 176.325 176.519 -0.006 0.000 1.294 78 W CA -0.197 57.136 57.345 -0.019 0.000 1.402 78 W CB -0.623 28.830 29.460 -0.012 0.000 1.126 78 W HN -0.255 nan 8.180 nan 0.000 0.652 79 V N 4.616 124.127 119.914 -0.671 0.000 2.540 79 V HA -0.003 4.117 4.120 -0.000 0.000 0.297 79 V C -1.605 174.374 176.094 -0.192 0.000 1.024 79 V CA -1.011 60.974 62.300 -0.524 0.000 1.105 79 V CB -0.240 31.233 31.823 -0.583 0.000 0.938 79 V HN -0.271 nan 8.190 nan 0.000 0.482 80 P HA 0.109 nan 4.420 nan 0.000 0.264 80 P C -0.723 176.478 177.300 -0.165 0.000 1.183 80 P CA 0.254 63.303 63.100 -0.086 0.000 0.763 80 P CB 0.424 32.088 31.700 -0.061 0.000 0.807 81 V N 3.235 123.073 119.914 -0.127 0.000 2.604 81 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 81 V C 0.013 176.020 176.094 -0.144 0.000 1.043 81 V CA -0.448 61.760 62.300 -0.153 0.000 0.888 81 V CB 1.826 33.636 31.823 -0.021 0.000 0.995 81 V HN 0.522 nan 8.190 nan 0.000 0.429 82 E N 2.435 122.509 120.200 -0.211 0.000 2.248 82 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 82 E C -1.320 175.309 176.600 0.049 0.000 0.877 82 E CA -0.398 55.966 56.400 -0.060 0.000 0.759 82 E CB 2.039 31.723 29.700 -0.027 0.000 1.182 82 E HN 0.659 nan 8.360 nan 0.000 0.418 83 S N 2.024 117.755 115.700 0.052 0.000 2.500 83 S HA 0.604 5.073 4.470 -0.000 0.000 0.301 83 S C -1.213 173.374 174.600 -0.022 0.000 1.092 83 S CA -0.758 57.446 58.200 0.007 0.000 1.030 83 S CB 1.784 64.944 63.200 -0.067 0.000 1.031 83 S HN 0.433 nan 8.310 nan 0.000 0.483 84 S N 2.112 117.728 115.700 -0.140 0.000 2.546 84 S HA 0.455 4.924 4.470 -0.000 0.000 0.274 84 S C 0.356 174.776 174.600 -0.300 0.000 1.121 84 S CA -0.869 57.148 58.200 -0.305 0.000 0.887 84 S CB 0.686 63.355 63.200 -0.885 0.000 1.094 84 S HN 0.936 nan 8.310 nan 0.000 0.474 85 W N 4.688 125.836 121.300 -0.253 0.000 2.525 85 W HA 0.017 4.677 4.660 -0.000 0.000 0.259 85 W C 0.799 177.190 176.519 -0.215 0.000 1.253 85 W CA 0.348 57.558 57.345 -0.225 0.000 1.262 85 W CB -0.564 28.850 29.460 -0.076 0.000 1.122 85 W HN 0.704 nan 8.180 nan 0.000 0.607 86 R N 0.915 120.689 120.500 -1.210 0.000 2.328 86 R HA 0.037 4.377 4.340 -0.000 0.000 0.207 86 R C 1.854 177.811 176.300 -0.572 0.000 1.056 86 R CA 0.718 56.112 56.100 -1.177 0.000 1.016 86 R CB -0.170 29.473 30.300 -1.095 0.000 0.872 86 R HN 0.298 nan 8.270 nan 0.000 0.471 87 L N -0.032 120.943 121.223 -0.413 0.000 2.693 87 L HA 0.142 4.481 4.340 -0.000 0.000 0.235 87 L C -0.058 176.776 176.870 -0.061 0.000 1.127 87 L CA -0.420 54.329 54.840 -0.152 0.000 0.914 87 L CB 0.057 42.080 42.059 -0.060 0.000 1.193 87 L HN 0.038 nan 8.230 nan 0.000 0.502 88 N N 1.358 119.944 118.700 -0.190 0.000 2.374 88 N HA -0.057 4.683 4.740 -0.000 0.000 0.241 88 N C 0.273 175.601 175.510 -0.303 0.000 1.262 88 N CA 0.249 53.089 53.050 -0.351 0.000 0.880 88 N CB 0.372 38.521 38.487 -0.564 0.000 1.105 88 N HN 0.039 nan 8.380 nan 0.000 0.438 89 E N 1.045 120.835 120.200 -0.683 0.000 2.422 89 E HA -0.033 4.317 4.350 -0.000 0.000 0.260 89 E C -0.061 176.551 176.600 0.020 0.000 1.108 89 E CA -0.339 55.867 56.400 -0.322 0.000 0.943 89 E CB 0.551 30.010 29.700 -0.401 0.000 0.961 89 E HN 0.274 nan 8.360 nan 0.000 0.443 90 R N 2.724 123.229 120.500 0.009 0.000 2.640 90 R HA -0.085 4.254 4.340 -0.000 0.000 0.270 90 R C -0.641 175.653 176.300 -0.011 0.000 1.024 90 R CA -0.019 56.073 56.100 -0.013 0.000 1.085 90 R CB 0.046 30.234 30.300 -0.187 0.000 0.963 90 R HN 0.653 nan 8.270 nan 0.000 0.426 91 H N 4.953 123.947 119.070 -0.127 0.000 2.934 91 H HA -0.002 4.553 4.556 -0.000 0.000 0.273 91 H C -0.168 174.968 175.328 -0.321 0.000 1.121 91 H CA 0.276 56.106 56.048 -0.364 0.000 1.451 91 H CB 0.046 29.381 29.762 -0.711 0.000 1.469 91 H HN 0.589 nan 8.280 nan 0.000 0.476 92 Y N 3.668 123.955 120.300 -0.021 0.000 2.553 92 Y HA -0.047 4.503 4.550 -0.000 0.000 0.303 92 Y C 1.967 177.789 175.900 -0.129 0.000 1.194 92 Y CA 0.305 58.321 58.100 -0.141 0.000 1.305 92 Y CB 0.262 38.574 38.460 -0.246 0.000 1.045 92 Y HN 1.031 nan 8.280 nan 0.000 0.514 93 G N 1.007 109.947 108.800 0.233 0.000 2.634 93 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.309 93 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.309 93 G C 1.342 176.220 174.900 -0.037 0.000 1.265 93 G CA 0.511 45.615 45.100 0.008 0.000 0.998 93 G HN 0.509 nan 8.290 nan 0.000 0.551 94 A N -0.693 122.096 122.820 -0.052 0.000 2.070 94 A HA 0.230 4.550 4.320 -0.000 0.000 0.220 94 A C 2.561 180.201 177.584 0.095 0.000 1.159 94 A CA 2.065 54.142 52.037 0.067 0.000 0.656 94 A CB -0.353 18.678 19.000 0.052 0.000 0.800 94 A HN 0.868 nan 8.150 nan 0.000 0.453 95 L N -0.316 120.847 121.223 -0.100 0.000 2.376 95 L HA 0.036 4.375 4.340 -0.000 0.000 0.219 95 L C 0.501 177.403 176.870 0.053 0.000 1.133 95 L CA -0.073 54.654 54.840 -0.189 0.000 0.816 95 L CB -0.577 41.060 42.059 -0.704 0.000 0.933 95 L HN 0.308 nan 8.230 nan 0.000 0.449 96 I N 0.828 121.476 120.570 0.130 0.000 2.826 96 I HA -0.108 4.062 4.170 -0.000 0.000 0.295 96 I C 1.504 177.887 176.117 0.443 0.000 1.213 96 I CA 1.143 62.587 61.300 0.240 0.000 1.436 96 I CB 0.281 38.317 38.000 0.060 0.000 1.348 96 I HN 0.380 nan 8.210 nan 0.000 0.570 97 G N 5.306 114.386 108.800 0.468 0.000 2.241 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 97 G C 0.208 175.187 174.900 0.133 0.000 0.998 97 G CA -0.385 44.922 45.100 0.345 0.000 0.621 97 G HN 0.465 nan 8.290 nan 0.000 0.519 98 L N 1.096 122.444 121.223 0.208 0.000 2.395 98 L HA 0.365 4.704 4.340 -0.000 0.000 0.269 98 L C 0.752 177.631 176.870 0.014 0.000 1.133 98 L CA -0.874 54.042 54.840 0.127 0.000 0.812 98 L CB 0.802 42.973 42.059 0.188 0.000 1.125 98 L HN 0.227 nan 8.230 nan 0.000 0.452 99 N N 1.943 120.609 118.700 -0.057 0.000 2.470 99 N HA 0.065 4.805 4.740 -0.000 0.000 0.268 99 N C 0.874 176.276 175.510 -0.180 0.000 1.136 99 N CA -0.029 52.929 53.050 -0.153 0.000 0.961 99 N CB 1.079 39.501 38.487 -0.108 0.000 1.067 99 N HN 0.561 nan 8.380 nan 0.000 0.468 100 R N 2.614 122.876 120.500 -0.397 0.000 2.083 100 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 100 R C 1.569 177.817 176.300 -0.086 0.000 1.137 100 R CA 1.507 57.372 56.100 -0.392 0.000 0.951 100 R CB -0.122 29.857 30.300 -0.535 0.000 0.851 100 R HN 0.719 nan 8.270 nan 0.000 0.434 101 E N 0.739 120.891 120.200 -0.080 0.000 2.110 101 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 101 E C 2.078 178.688 176.600 0.018 0.000 0.988 101 E CA 1.178 57.568 56.400 -0.017 0.000 0.804 101 E CB 0.140 29.821 29.700 -0.032 0.000 0.745 101 E HN 0.144 nan 8.360 nan 0.000 0.458 102 Q N -0.228 119.576 119.800 0.008 0.000 2.124 102 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 102 Q C 1.923 177.981 176.000 0.098 0.000 0.977 102 Q CA 1.607 57.429 55.803 0.032 0.000 0.850 102 Q CB -0.006 28.741 28.738 0.016 0.000 0.901 102 Q HN 0.275 nan 8.270 nan 0.000 0.429 103 M N -0.611 119.093 119.600 0.172 0.000 2.229 103 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 103 M C 2.078 178.588 176.300 0.351 0.000 1.063 103 M CA 1.453 56.974 55.300 0.367 0.000 1.114 103 M CB -1.268 31.611 32.600 0.465 0.000 1.387 103 M HN 0.378 nan 8.290 nan 0.000 0.420 104 A N 0.197 123.147 122.820 0.216 0.000 1.930 104 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 104 A C 2.302 179.948 177.584 0.103 0.000 1.175 104 A CA 1.105 53.238 52.037 0.160 0.000 0.627 104 A CB -0.747 18.315 19.000 0.104 0.000 0.815 104 A HN 0.450 nan 8.150 nan 0.000 0.443 105 L N -0.434 120.830 121.223 0.068 0.000 2.056 105 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 105 L C 2.176 179.039 176.870 -0.011 0.000 1.078 105 L CA 1.265 56.120 54.840 0.024 0.000 0.749 105 L CB -0.565 41.499 42.059 0.009 0.000 0.901 105 L HN 0.344 nan 8.230 nan 0.000 0.433 106 N N -1.096 117.577 118.700 -0.045 0.000 2.216 106 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 106 N C 1.503 176.793 175.510 -0.368 0.000 1.017 106 N CA 1.123 54.028 53.050 -0.242 0.000 0.861 106 N CB -0.121 38.134 38.487 -0.387 0.000 0.986 106 N HN 0.426 nan 8.380 nan 0.000 0.428 107 H N -1.305 117.839 119.070 0.124 0.000 2.893 107 H HA 0.404 4.959 4.556 -0.000 0.000 0.270 107 H C 0.693 176.031 175.328 0.016 0.000 1.095 107 H CA 0.440 56.543 56.048 0.092 0.000 1.186 107 H CB 0.931 30.802 29.762 0.180 0.000 1.562 107 H HN 0.156 nan 8.280 nan 0.000 0.536 108 G N 1.524 110.394 108.800 0.117 0.000 2.692 108 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 108 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 108 G C 0.387 175.323 174.900 0.059 0.000 1.243 108 G CA -0.212 44.923 45.100 0.058 0.000 0.782 108 G HN 0.274 nan 8.290 nan 0.000 0.625 109 E N 0.432 120.658 120.200 0.043 0.000 2.077 109 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 109 E C 2.267 178.881 176.600 0.024 0.000 0.989 109 E CA 1.651 58.080 56.400 0.048 0.000 0.800 109 E CB 0.038 29.761 29.700 0.038 0.000 0.746 109 E HN 0.765 nan 8.360 nan 0.000 0.452 110 E N 0.610 120.805 120.200 -0.008 0.000 2.058 110 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 110 E C 2.165 178.707 176.600 -0.096 0.000 0.997 110 E CA 1.341 57.720 56.400 -0.036 0.000 0.801 110 E CB -0.086 29.589 29.700 -0.042 0.000 0.746 110 E HN 0.067 nan 8.360 nan 0.000 0.450 111 Q N 0.854 120.549 119.800 -0.174 0.000 2.084 111 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 111 Q C 2.129 177.859 176.000 -0.450 0.000 0.978 111 Q CA 1.322 56.865 55.803 -0.433 0.000 0.844 111 Q CB -0.215 28.173 28.738 -0.583 0.000 0.898 111 Q HN 0.129 nan 8.270 nan 0.000 0.426 112 V N 0.653 120.507 119.914 -0.099 0.000 2.407 112 V HA -0.261 3.858 4.120 -0.000 0.000 0.248 112 V C 2.483 178.716 176.094 0.232 0.000 1.055 112 V CA 2.171 64.625 62.300 0.256 0.000 1.049 112 V CB -0.623 31.392 31.823 0.320 0.000 0.662 112 V HN 0.401 nan 8.190 nan 0.000 0.455 113 R N -0.292 120.276 120.500 0.112 0.000 2.081 113 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 113 R C 2.279 178.644 176.300 0.110 0.000 1.131 113 R CA 1.521 57.691 56.100 0.117 0.000 0.960 113 R CB -0.235 30.105 30.300 0.066 0.000 0.856 113 R HN 0.445 nan 8.270 nan 0.000 0.436 114 L N -0.794 120.439 121.223 0.016 0.000 2.017 114 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 114 L C 2.434 179.382 176.870 0.131 0.000 1.073 114 L CA 1.185 56.028 54.840 0.004 0.000 0.745 114 L CB -0.683 41.293 42.059 -0.138 0.000 0.894 114 L HN 0.372 nan 8.230 nan 0.000 0.432 115 W N 1.032 122.381 121.300 0.081 0.000 2.338 115 W HA -0.159 4.500 4.660 -0.000 0.000 0.304 115 W C 2.803 179.436 176.519 0.190 0.000 1.212 115 W CA 1.135 58.537 57.345 0.095 0.000 1.264 115 W CB -0.719 28.772 29.460 0.051 0.000 1.142 115 W HN 0.196 nan 8.180 nan 0.000 0.512 116 R N -0.731 120.052 120.500 0.472 0.000 2.075 116 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 116 R C 2.081 178.555 176.300 0.290 0.000 1.114 116 R CA 0.872 57.245 56.100 0.456 0.000 0.972 116 R CB -0.179 30.387 30.300 0.444 0.000 0.869 116 R HN -0.059 nan 8.270 nan 0.000 0.437 117 R N 0.326 120.958 120.500 0.219 0.000 2.394 117 R HA 0.156 4.495 4.340 -0.000 0.000 0.220 117 R C 0.844 177.229 176.300 0.143 0.000 0.887 117 R CA 0.204 56.402 56.100 0.163 0.000 1.034 117 R CB 0.523 30.908 30.300 0.141 0.000 1.179 117 R HN 0.134 nan 8.270 nan 0.000 0.561 118 S N -0.110 115.672 115.700 0.138 0.000 2.580 118 S HA -0.018 4.452 4.470 -0.000 0.000 0.266 118 S C 0.938 175.643 174.600 0.175 0.000 1.354 118 S CA -0.288 57.993 58.200 0.134 0.000 1.008 118 S CB 0.707 63.966 63.200 0.098 0.000 0.898 118 S HN 0.260 nan 8.310 nan 0.000 0.555 119 Y N 2.264 122.582 120.300 0.031 0.000 2.301 119 Y HA 0.184 4.734 4.550 -0.000 0.000 0.295 119 Y C 1.712 177.623 175.900 0.018 0.000 1.119 119 Y CA 1.483 59.596 58.100 0.021 0.000 1.162 119 Y CB -0.549 37.921 38.460 0.016 0.000 1.046 119 Y HN 0.787 nan 8.280 nan 0.000 0.538 120 N N -0.818 117.887 118.700 0.009 0.000 2.388 120 N HA 0.083 4.823 4.740 -0.000 0.000 0.176 120 N C -0.375 175.110 175.510 -0.041 0.000 1.062 120 N CA 0.239 53.237 53.050 -0.086 0.000 0.895 120 N CB 0.367 38.849 38.487 -0.008 0.000 1.018 120 N HN -0.070 nan 8.380 nan 0.000 0.456 121 V N 1.733 121.657 119.914 0.017 0.000 2.585 121 V HA 0.073 4.193 4.120 -0.000 0.000 0.296 121 V C 0.300 176.436 176.094 0.070 0.000 1.035 121 V CA 0.171 62.505 62.300 0.055 0.000 1.084 121 V CB 0.831 32.705 31.823 0.085 0.000 0.953 121 V HN 0.177 nan 8.190 nan 0.000 0.483 122 T N 7.540 122.135 114.554 0.067 0.000 2.794 122 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 122 T C -2.348 172.391 174.700 0.066 0.000 0.987 122 T CA -1.027 61.089 62.100 0.027 0.000 0.993 122 T CB 1.582 70.435 68.868 -0.025 0.000 0.939 122 T HN 0.480 nan 8.240 nan 0.000 0.449 123 P HA 0.277 nan 4.420 nan 0.000 0.272 123 P C -2.571 174.650 177.300 -0.131 0.000 1.230 123 P CA -1.389 61.625 63.100 -0.142 0.000 0.788 123 P CB -0.361 31.242 31.700 -0.161 0.000 0.949 124 P HA 0.098 nan 4.420 nan 0.000 0.268 124 P C -2.269 174.960 177.300 -0.119 0.000 1.205 124 P CA -0.969 62.066 63.100 -0.109 0.000 0.771 124 P CB -0.808 30.823 31.700 -0.115 0.000 0.858 125 P HA 0.098 nan 4.420 nan 0.000 0.271 125 P C -0.099 177.145 177.300 -0.093 0.000 1.218 125 P CA 0.069 63.084 63.100 -0.143 0.000 0.780 125 P CB 0.780 32.398 31.700 -0.137 0.000 0.901 126 I N 1.908 122.417 120.570 -0.102 0.000 2.575 126 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 126 I C 0.435 176.591 176.117 0.064 0.000 1.085 126 I CA -0.095 61.209 61.300 0.007 0.000 1.403 126 I CB 0.506 38.535 38.000 0.048 0.000 1.409 126 I HN 0.361 nan 8.210 nan 0.000 0.557 127 E N 5.256 125.510 120.200 0.089 0.000 2.281 127 E HA 0.212 4.562 4.350 -0.000 0.000 0.262 127 E C 0.122 176.577 176.600 -0.242 0.000 0.933 127 E CA -0.699 55.655 56.400 -0.076 0.000 0.809 127 E CB 1.374 31.032 29.700 -0.070 0.000 1.242 127 E HN 0.576 nan 8.360 nan 0.000 0.418 128 E N 0.399 120.185 120.200 -0.690 0.000 2.219 128 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 128 E C 1.739 178.175 176.600 -0.274 0.000 0.998 128 E CA 1.585 57.431 56.400 -0.923 0.000 0.818 128 E CB -0.073 29.196 29.700 -0.718 0.000 0.741 128 E HN 0.428 nan 8.360 nan 0.000 0.477 129 S N 0.244 115.866 115.700 -0.130 0.000 2.489 129 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 129 S C 0.946 175.577 174.600 0.053 0.000 0.995 129 S CA 0.033 58.214 58.200 -0.032 0.000 0.934 129 S CB -0.254 62.923 63.200 -0.037 0.000 0.771 129 S HN 0.269 nan 8.310 nan 0.000 0.522 130 H N 4.429 123.523 119.070 0.040 0.000 2.964 130 H HA 0.121 4.677 4.556 -0.000 0.000 0.328 130 H C -1.455 173.951 175.328 0.129 0.000 1.030 130 H CA -0.992 55.128 56.048 0.121 0.000 1.445 130 H CB 1.174 31.059 29.762 0.205 0.000 1.449 130 H HN 0.099 nan 8.280 nan 0.000 0.581 131 P HA -0.178 nan 4.420 nan 0.000 0.220 131 P C 0.296 177.540 177.300 -0.095 0.000 1.144 131 P CA 1.477 64.517 63.100 -0.099 0.000 0.800 131 P CB 0.007 31.543 31.700 -0.273 0.000 0.772 132 Y N -3.600 117.049 120.300 0.580 0.000 2.481 132 Y HA 0.147 4.697 4.550 -0.000 0.000 0.247 132 Y C 2.343 178.407 175.900 0.273 0.000 1.151 132 Y CA -0.647 57.675 58.100 0.370 0.000 1.238 132 Y CB -0.458 38.201 38.460 0.331 0.000 1.179 132 Y HN -0.168 nan 8.280 nan 0.000 0.524 133 Y N 1.133 121.633 120.300 0.334 0.000 2.070 133 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 133 Y C 2.479 178.550 175.900 0.285 0.000 1.148 133 Y CA 2.094 60.367 58.100 0.289 0.000 1.125 133 Y CB -0.156 38.438 38.460 0.224 0.000 0.975 133 Y HN 0.098 nan 8.280 nan 0.000 0.492 134 Q N 0.010 120.052 119.800 0.404 0.000 2.030 134 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 134 Q C 2.178 178.262 176.000 0.139 0.000 0.986 134 Q CA 2.273 58.239 55.803 0.272 0.000 0.843 134 Q CB -0.305 28.565 28.738 0.221 0.000 0.904 134 Q HN 0.804 nan 8.270 nan 0.000 0.420 135 E N -0.302 119.975 120.200 0.129 0.000 2.333 135 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 135 E C 1.691 178.325 176.600 0.057 0.000 1.007 135 E CA 0.774 57.233 56.400 0.098 0.000 0.845 135 E CB -0.161 29.614 29.700 0.125 0.000 0.766 135 E HN 0.396 nan 8.360 nan 0.000 0.507 136 I N -0.209 120.351 120.570 -0.017 0.000 2.368 136 I HA -0.155 4.015 4.170 -0.000 0.000 0.238 136 I C 1.581 177.553 176.117 -0.241 0.000 1.076 136 I CA 0.704 61.903 61.300 -0.168 0.000 1.397 136 I CB -0.173 37.561 38.000 -0.444 0.000 1.141 136 I HN 0.039 nan 8.210 nan 0.000 0.430 137 Y N 0.723 120.917 120.300 -0.176 0.000 2.583 137 Y HA -0.004 4.545 4.550 -0.000 0.000 0.293 137 Y C 1.900 177.801 175.900 0.001 0.000 1.157 137 Y CA 0.410 58.417 58.100 -0.155 0.000 1.315 137 Y CB -0.398 37.821 38.460 -0.402 0.000 1.021 137 Y HN 0.229 nan 8.280 nan 0.000 0.536 138 N N -0.479 118.299 118.700 0.131 0.000 2.299 138 N HA -0.071 4.669 4.740 -0.000 0.000 0.187 138 N C -0.126 175.438 175.510 0.090 0.000 1.099 138 N CA 0.305 53.425 53.050 0.116 0.000 0.867 138 N CB 0.119 38.669 38.487 0.105 0.000 0.974 138 N HN 0.308 nan 8.380 nan 0.000 0.477 139 D N 1.333 121.794 120.400 0.101 0.000 2.425 139 D HA -0.015 4.625 4.640 -0.000 0.000 0.247 139 D C 1.208 177.503 176.300 -0.009 0.000 1.147 139 D CA -0.032 53.987 54.000 0.031 0.000 0.879 139 D CB 1.357 42.154 40.800 -0.005 0.000 1.179 139 D HN 0.023 nan 8.370 nan 0.000 0.456 140 R N 3.599 124.070 120.500 -0.047 0.000 2.159 140 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 140 R C 2.236 178.463 176.300 -0.123 0.000 1.131 140 R CA 1.383 57.450 56.100 -0.055 0.000 0.982 140 R CB 0.017 30.291 30.300 -0.045 0.000 0.868 140 R HN 0.524 nan 8.270 nan 0.000 0.453 141 R N -0.917 119.426 120.500 -0.261 0.000 2.159 141 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 141 R C 0.676 176.726 176.300 -0.417 0.000 1.131 141 R CA 1.531 57.397 56.100 -0.390 0.000 0.982 141 R CB -0.457 29.488 30.300 -0.592 0.000 0.868 141 R HN 0.309 nan 8.270 nan 0.000 0.453 142 Y N 0.922 121.174 120.300 -0.080 0.000 2.466 142 Y HA 0.263 4.813 4.550 -0.000 0.000 0.272 142 Y C 1.221 177.077 175.900 -0.073 0.000 1.169 142 Y CA -0.010 58.031 58.100 -0.098 0.000 1.285 142 Y CB 0.408 38.818 38.460 -0.083 0.000 1.078 142 Y HN 0.030 nan 8.280 nan 0.000 0.523 143 K N -0.043 120.382 120.400 0.041 0.000 2.367 143 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 143 K C 0.698 177.305 176.600 0.012 0.000 1.027 143 K CA 0.548 56.854 56.287 0.031 0.000 1.075 143 K CB 0.611 33.126 32.500 0.025 0.000 0.845 143 K HN 0.179 nan 8.250 nan 0.000 0.529 144 V N -2.145 117.768 119.914 -0.002 0.000 2.915 144 V HA 0.294 4.414 4.120 -0.000 0.000 0.364 144 V C 0.254 176.366 176.094 0.030 0.000 1.354 144 V CA -0.925 61.380 62.300 0.008 0.000 1.213 144 V CB -0.921 30.899 31.823 -0.005 0.000 1.268 144 V HN 0.002 nan 8.190 nan 0.000 0.557 145 C N 2.116 121.433 119.300 0.029 0.000 2.345 145 C HA 0.443 4.903 4.460 -0.000 0.000 0.369 145 C C 1.728 176.780 174.990 0.103 0.000 1.273 145 C CA 0.558 59.621 59.018 0.075 0.000 2.310 145 C CB 1.423 29.099 27.740 -0.107 0.000 2.219 145 C HN 0.816 nan 8.230 nan 0.000 0.587 146 D N -0.168 120.364 120.400 0.220 0.000 2.336 146 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 146 D C -0.068 176.330 176.300 0.164 0.000 1.061 146 D CA 0.420 54.538 54.000 0.196 0.000 0.875 146 D CB -0.228 40.717 40.800 0.242 0.000 0.904 146 D HN 0.176 nan 8.370 nan 0.000 0.525 147 V N 0.380 120.345 119.914 0.084 0.000 2.760 147 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 147 V C -2.381 173.672 176.094 -0.070 0.000 1.077 147 V CA -2.007 60.298 62.300 0.008 0.000 0.910 147 V CB 2.446 34.252 31.823 -0.027 0.000 1.008 147 V HN -0.137 nan 8.190 nan 0.000 0.424 148 P HA 0.054 nan 4.420 nan 0.000 0.267 148 P C 0.749 178.012 177.300 -0.063 0.000 1.200 148 P CA -0.113 62.966 63.100 -0.036 0.000 0.772 148 P CB 0.610 32.298 31.700 -0.020 0.000 0.855 149 L N 3.742 124.947 121.223 -0.030 0.000 2.043 149 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 149 L C 1.705 178.557 176.870 -0.030 0.000 1.075 149 L CA 2.157 56.994 54.840 -0.005 0.000 0.752 149 L CB -1.064 41.023 42.059 0.045 0.000 0.891 149 L HN 0.473 nan 8.230 nan 0.000 0.432 150 D N -1.696 118.678 120.400 -0.043 0.000 2.312 150 D HA -0.229 4.410 4.640 -0.000 0.000 0.211 150 D C 1.574 177.819 176.300 -0.092 0.000 0.964 150 D CA 0.980 54.936 54.000 -0.072 0.000 0.877 150 D CB -0.299 40.469 40.800 -0.053 0.000 0.924 150 D HN 0.603 nan 8.370 nan 0.000 0.515 151 Q N 0.012 119.761 119.800 -0.086 0.000 2.360 151 Q HA 0.233 4.573 4.340 -0.000 0.000 0.202 151 Q C 0.651 176.574 176.000 -0.127 0.000 0.915 151 Q CA -0.229 55.521 55.803 -0.088 0.000 0.943 151 Q CB 0.883 29.589 28.738 -0.053 0.000 1.064 151 Q HN 0.321 nan 8.270 nan 0.000 0.511 152 L N 3.411 124.531 121.223 -0.172 0.000 2.461 152 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 152 L C -1.784 174.967 176.870 -0.200 0.000 1.197 152 L CA -1.665 53.027 54.840 -0.246 0.000 0.836 152 L CB -0.048 41.873 42.059 -0.230 0.000 1.105 152 L HN -0.027 nan 8.230 nan 0.000 0.477 153 P HA 0.055 nan 4.420 nan 0.000 0.269 153 P C -0.480 176.494 177.300 -0.544 0.000 1.215 153 P CA -0.308 62.609 63.100 -0.306 0.000 0.780 153 P CB 0.997 32.569 31.700 -0.214 0.000 0.898 154 R N 0.247 120.396 120.500 -0.584 0.000 2.365 154 R HA 0.233 4.573 4.340 -0.000 0.000 0.223 154 R C 0.229 175.913 176.300 -1.027 0.000 0.899 154 R CA 0.230 55.898 56.100 -0.719 0.000 1.059 154 R CB 0.043 30.120 30.300 -0.371 0.000 1.086 154 R HN 0.754 nan 8.270 nan 0.000 0.522 155 S N -1.407 113.808 115.700 -0.808 0.000 2.586 155 S HA 0.477 4.946 4.470 -0.000 0.000 0.277 155 S C -1.492 172.928 174.600 -0.301 0.000 1.131 155 S CA -1.123 56.773 58.200 -0.508 0.000 0.848 155 S CB 1.837 64.860 63.200 -0.295 0.000 1.091 155 S HN 0.023 nan 8.310 nan 0.000 0.453 156 E N 0.890 120.973 120.200 -0.195 0.000 2.321 156 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 156 E C -0.902 175.616 176.600 -0.136 0.000 0.902 156 E CA -0.889 55.428 56.400 -0.138 0.000 0.758 156 E CB 2.354 32.006 29.700 -0.079 0.000 1.213 156 E HN 0.841 nan 8.360 nan 0.000 0.426 157 S N 1.435 117.060 115.700 -0.124 0.000 2.669 157 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 157 S C 0.914 175.425 174.600 -0.147 0.000 1.225 157 S CA -0.712 57.413 58.200 -0.125 0.000 0.991 157 S CB 1.089 64.200 63.200 -0.147 0.000 0.987 157 S HN 0.544 nan 8.310 nan 0.000 0.552 158 L N 1.037 122.185 121.223 -0.126 0.000 2.127 158 L HA -0.016 4.323 4.340 -0.000 0.000 0.211 158 L C 2.449 179.214 176.870 -0.176 0.000 1.089 158 L CA 1.889 56.689 54.840 -0.066 0.000 0.757 158 L CB -0.909 41.210 42.059 0.100 0.000 0.899 158 L HN 0.961 nan 8.230 nan 0.000 0.434 159 K N -0.836 119.236 120.400 -0.548 0.000 2.057 159 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 159 K C 1.716 178.158 176.600 -0.263 0.000 1.049 159 K CA 1.665 57.512 56.287 -0.734 0.000 0.931 159 K CB -0.113 31.773 32.500 -1.024 0.000 0.714 159 K HN 0.357 nan 8.250 nan 0.000 0.440 160 D N 0.331 120.614 120.400 -0.194 0.000 2.117 160 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 160 D C 1.986 178.258 176.300 -0.046 0.000 0.987 160 D CA 1.100 55.044 54.000 -0.094 0.000 0.829 160 D CB -0.184 40.568 40.800 -0.080 0.000 0.961 160 D HN 0.052 nan 8.370 nan 0.000 0.460 161 V N 1.338 121.224 119.914 -0.047 0.000 2.255 161 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 161 V C 2.538 178.616 176.094 -0.027 0.000 1.051 161 V CA 1.235 63.525 62.300 -0.016 0.000 1.018 161 V CB -0.533 31.283 31.823 -0.011 0.000 0.641 161 V HN 0.140 nan 8.190 nan 0.000 0.445 162 L N 0.303 121.519 121.223 -0.012 0.000 2.042 162 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 162 L C 2.349 179.199 176.870 -0.033 0.000 1.076 162 L CA 1.961 56.795 54.840 -0.009 0.000 0.749 162 L CB -0.832 41.273 42.059 0.076 0.000 0.893 162 L HN 0.384 nan 8.230 nan 0.000 0.432 163 E N -0.645 119.542 120.200 -0.021 0.000 2.160 163 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 163 E C 1.914 178.505 176.600 -0.015 0.000 0.991 163 E CA 1.452 57.844 56.400 -0.013 0.000 0.810 163 E CB -0.005 29.691 29.700 -0.007 0.000 0.742 163 E HN 0.593 nan 8.360 nan 0.000 0.466 164 R N -0.109 120.372 120.500 -0.032 0.000 2.290 164 R HA 0.131 4.470 4.340 -0.000 0.000 0.197 164 R C 1.818 178.007 176.300 -0.185 0.000 0.913 164 R CA 0.292 56.344 56.100 -0.080 0.000 1.040 164 R CB -0.347 29.920 30.300 -0.054 0.000 0.992 164 R HN 0.123 nan 8.270 nan 0.000 0.500 165 L N -0.332 120.815 121.223 -0.127 0.000 2.253 165 L HA 0.227 4.566 4.340 -0.000 0.000 0.205 165 L C 1.621 178.484 176.870 -0.012 0.000 1.078 165 L CA 0.409 55.190 54.840 -0.100 0.000 0.805 165 L CB -0.080 41.929 42.059 -0.083 0.000 0.963 165 L HN 0.249 nan 8.230 nan 0.000 0.459 166 L N 1.275 122.465 121.223 -0.054 0.000 2.013 166 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 166 L C -0.661 176.229 176.870 0.033 0.000 1.073 166 L CA 2.253 57.053 54.840 -0.066 0.000 0.753 166 L CB -1.637 40.323 42.059 -0.166 0.000 0.890 166 L HN 0.133 nan 8.230 nan 0.000 0.432 167 P HA -0.224 nan 4.420 nan 0.000 0.216 167 P C 1.295 178.620 177.300 0.041 0.000 1.150 167 P CA 1.475 64.593 63.100 0.030 0.000 0.837 167 P CB -0.260 31.460 31.700 0.033 0.000 0.786 168 Y N -0.712 119.540 120.300 -0.080 0.000 2.200 168 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 168 Y C 2.343 178.171 175.900 -0.119 0.000 1.137 168 Y CA 1.204 59.236 58.100 -0.113 0.000 1.163 168 Y CB -0.982 37.383 38.460 -0.158 0.000 0.988 168 Y HN 0.054 nan 8.280 nan 0.000 0.518 169 W N 1.347 122.518 121.300 -0.215 0.000 2.354 169 W HA -0.260 4.400 4.660 -0.000 0.000 0.315 169 W C 1.607 177.965 176.519 -0.269 0.000 1.206 169 W CA 2.174 59.344 57.345 -0.292 0.000 1.290 169 W CB -0.891 28.462 29.460 -0.177 0.000 1.152 169 W HN 0.190 nan 8.180 nan 0.000 0.489 170 N N 0.380 118.965 118.700 -0.191 0.000 2.043 170 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 170 N C 1.620 176.939 175.510 -0.319 0.000 1.037 170 N CA 2.253 55.153 53.050 -0.251 0.000 0.851 170 N CB -0.414 38.054 38.487 -0.031 0.000 1.027 170 N HN 0.281 nan 8.380 nan 0.000 0.422 171 E N -0.133 119.915 120.200 -0.253 0.000 2.230 171 E HA 0.029 4.378 4.350 -0.000 0.000 0.192 171 E C 1.673 178.090 176.600 -0.305 0.000 0.987 171 E CA 0.605 56.870 56.400 -0.224 0.000 0.841 171 E CB 0.308 29.936 29.700 -0.120 0.000 0.783 171 E HN 0.254 nan 8.360 nan 0.000 0.481 172 R N -0.814 119.386 120.500 -0.499 0.000 2.342 172 R HA 0.276 4.615 4.340 -0.000 0.000 0.204 172 R C 1.861 177.749 176.300 -0.686 0.000 0.882 172 R CA 0.084 55.858 56.100 -0.544 0.000 1.041 172 R CB 0.612 30.509 30.300 -0.671 0.000 1.188 172 R HN 0.077 nan 8.270 nan 0.000 0.598 173 I N -0.144 119.848 120.570 -0.963 0.000 2.899 173 I HA 0.076 4.246 4.170 -0.000 0.000 0.257 173 I C 2.363 177.936 176.117 -0.906 0.000 1.115 173 I CA 0.608 61.300 61.300 -1.014 0.000 1.451 173 I CB -0.249 37.111 38.000 -1.067 0.000 1.251 173 I HN 0.024 nan 8.210 nan 0.000 0.456 174 A N 1.971 123.994 122.820 -1.328 0.000 1.927 174 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 174 A C -0.064 177.160 177.584 -0.599 0.000 1.185 174 A CA 2.154 53.490 52.037 -1.168 0.000 0.639 174 A CB -2.044 16.260 19.000 -1.161 0.000 0.820 174 A HN 0.265 nan 8.150 nan 0.000 0.451 175 P HA -0.146 nan 4.420 nan 0.000 0.216 175 P C 1.218 178.380 177.300 -0.229 0.000 1.150 175 P CA 1.294 64.223 63.100 -0.284 0.000 0.837 175 P CB -0.025 31.541 31.700 -0.223 0.000 0.786 176 E N -0.626 119.443 120.200 -0.218 0.000 2.106 176 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 176 E C 2.112 178.629 176.600 -0.139 0.000 0.984 176 E CA 0.911 57.243 56.400 -0.113 0.000 0.806 176 E CB -1.031 28.664 29.700 -0.008 0.000 0.750 176 E HN 0.126 nan 8.360 nan 0.000 0.458 177 V N 1.776 121.547 119.914 -0.238 0.000 2.343 177 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 177 V C 2.490 178.282 176.094 -0.503 0.000 1.051 177 V CA 1.249 63.387 62.300 -0.271 0.000 1.036 177 V CB -0.502 31.150 31.823 -0.284 0.000 0.654 177 V HN 0.213 nan 8.190 nan 0.000 0.451 178 L N -0.451 120.469 121.223 -0.505 0.000 2.275 178 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 178 L C 2.448 179.192 176.870 -0.209 0.000 1.119 178 L CA 1.203 55.735 54.840 -0.514 0.000 0.790 178 L CB -0.411 41.470 42.059 -0.295 0.000 0.919 178 L HN 0.288 nan 8.230 nan 0.000 0.443 179 R N -0.275 120.145 120.500 -0.134 0.000 2.310 179 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 179 R C 1.297 177.618 176.300 0.035 0.000 0.933 179 R CA 0.578 56.662 56.100 -0.027 0.000 1.054 179 R CB 0.206 30.489 30.300 -0.028 0.000 0.985 179 R HN 0.403 nan 8.270 nan 0.000 0.489 180 G N 1.375 110.207 108.800 0.053 0.000 2.157 180 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.248 180 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.248 180 G C -0.109 174.853 174.900 0.104 0.000 0.979 180 G CA -0.276 44.915 45.100 0.151 0.000 0.650 180 G HN 0.073 nan 8.290 nan 0.000 0.529 181 K N 1.016 121.455 120.400 0.066 0.000 2.295 181 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 181 K C 0.289 176.964 176.600 0.125 0.000 1.011 181 K CA 0.127 56.465 56.287 0.085 0.000 0.953 181 K CB 0.691 33.236 32.500 0.075 0.000 0.956 181 K HN 0.135 nan 8.250 nan 0.000 0.477 182 T N 4.010 118.652 114.554 0.147 0.000 2.727 182 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 182 T C 0.333 175.252 174.700 0.364 0.000 0.942 182 T CA -0.545 61.680 62.100 0.209 0.000 0.997 182 T CB 0.182 69.105 68.868 0.091 0.000 0.917 182 T HN 0.187 nan 8.240 nan 0.000 0.487 183 I N 3.842 124.645 120.570 0.388 0.000 2.525 183 I HA 0.514 4.684 4.170 -0.000 0.000 0.301 183 I C -0.216 176.138 176.117 0.395 0.000 0.992 183 I CA -1.440 60.095 61.300 0.392 0.000 1.162 183 I CB 1.558 39.748 38.000 0.316 0.000 1.332 183 I HN 0.427 nan 8.210 nan 0.000 0.458 184 L N 6.869 128.164 121.223 0.120 0.000 2.356 184 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 184 L C -1.014 175.844 176.870 -0.020 0.000 0.996 184 L CA -0.041 54.693 54.840 -0.176 0.000 0.822 184 L CB 1.177 42.655 42.059 -0.969 0.000 1.256 184 L HN 0.393 nan 8.230 nan 0.000 0.413 185 I N 4.185 124.773 120.570 0.031 0.000 2.371 185 I HA 0.263 4.433 4.170 -0.000 0.000 0.282 185 I C 0.024 176.131 176.117 -0.016 0.000 1.031 185 I CA -0.287 61.062 61.300 0.081 0.000 1.180 185 I CB 1.529 39.600 38.000 0.118 0.000 1.336 185 I HN 0.657 nan 8.210 nan 0.000 0.467 186 S N 5.558 121.227 115.700 -0.052 0.000 2.409 186 S HA 0.711 5.181 4.470 -0.000 0.000 0.308 186 S C 0.123 174.644 174.600 -0.133 0.000 1.080 186 S CA -0.241 57.890 58.200 -0.115 0.000 1.081 186 S CB 0.182 63.288 63.200 -0.157 0.000 1.009 186 S HN 0.733 nan 8.310 nan 0.000 0.502 187 A N 4.847 127.578 122.820 -0.148 0.000 3.884 187 A HA 0.760 5.079 4.320 -0.000 0.000 0.170 187 A C -0.504 176.832 177.584 -0.414 0.000 0.825 187 A CA -0.562 51.358 52.037 -0.195 0.000 0.978 187 A CB 0.606 19.606 19.000 -0.000 0.000 1.566 187 A HN 0.815 nan 8.150 nan 0.000 0.770 188 H N -2.075 117.016 119.070 0.034 0.000 2.864 188 H HA 0.415 4.971 4.556 -0.000 0.000 0.354 188 H C 1.338 176.677 175.328 0.018 0.000 1.208 188 H CA -0.206 55.889 56.048 0.079 0.000 1.191 188 H CB 1.347 31.174 29.762 0.110 0.000 1.889 188 H HN 0.753 nan 8.280 nan 0.000 0.574 189 G N 0.429 109.318 108.800 0.148 0.000 2.514 189 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 189 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 189 G C 1.104 176.060 174.900 0.092 0.000 1.198 189 G CA 0.803 45.956 45.100 0.088 0.000 0.780 189 G HN 0.513 nan 8.290 nan 0.000 0.565 190 N N 0.635 119.399 118.700 0.107 0.000 2.333 190 N HA -0.060 4.679 4.740 -0.000 0.000 0.178 190 N C 2.618 178.154 175.510 0.043 0.000 1.018 190 N CA 1.295 54.382 53.050 0.062 0.000 0.882 190 N CB -0.163 38.334 38.487 0.017 0.000 0.984 190 N HN 0.450 nan 8.380 nan 0.000 0.434 191 S N -0.044 115.694 115.700 0.063 0.000 2.402 191 S HA 0.029 4.498 4.470 -0.000 0.000 0.229 191 S C 2.112 176.720 174.600 0.013 0.000 1.021 191 S CA 0.812 59.035 58.200 0.039 0.000 0.974 191 S CB -0.263 62.976 63.200 0.065 0.000 0.800 191 S HN 0.065 nan 8.310 nan 0.000 0.484 192 S N 1.945 117.656 115.700 0.018 0.000 2.371 192 S HA 0.070 4.539 4.470 -0.000 0.000 0.224 192 S C 2.035 176.596 174.600 -0.064 0.000 1.029 192 S CA 0.718 58.899 58.200 -0.032 0.000 0.978 192 S CB -0.253 62.929 63.200 -0.030 0.000 0.833 192 S HN 0.518 nan 8.310 nan 0.000 0.466 193 R N 1.240 121.723 120.500 -0.029 0.000 2.105 193 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 193 R C 2.532 178.816 176.300 -0.027 0.000 1.135 193 R CA 1.262 57.342 56.100 -0.034 0.000 0.967 193 R CB -0.493 29.820 30.300 0.021 0.000 0.861 193 R HN 0.398 nan 8.270 nan 0.000 0.442 194 A N 1.189 124.008 122.820 -0.002 0.000 1.877 194 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 194 A C 2.072 179.633 177.584 -0.038 0.000 1.186 194 A CA 1.192 53.239 52.037 0.017 0.000 0.620 194 A CB -0.524 18.487 19.000 0.018 0.000 0.822 194 A HN 0.237 nan 8.150 nan 0.000 0.443 195 L N -0.197 120.967 121.223 -0.099 0.000 2.046 195 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 195 L C 2.294 179.045 176.870 -0.199 0.000 1.077 195 L CA 1.562 56.284 54.840 -0.196 0.000 0.747 195 L CB -0.509 41.397 42.059 -0.255 0.000 0.896 195 L HN 0.411 nan 8.230 nan 0.000 0.432 196 L N -0.533 120.583 121.223 -0.177 0.000 2.083 196 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 196 L C 2.644 179.438 176.870 -0.126 0.000 1.083 196 L CA 1.618 56.347 54.840 -0.185 0.000 0.752 196 L CB -0.671 41.230 42.059 -0.263 0.000 0.899 196 L HN 0.343 nan 8.230 nan 0.000 0.433 197 K N -0.396 119.950 120.400 -0.090 0.000 2.032 197 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 197 K C 2.205 178.758 176.600 -0.077 0.000 1.048 197 K CA 1.910 58.148 56.287 -0.082 0.000 0.927 197 K CB -0.124 32.326 32.500 -0.085 0.000 0.712 197 K HN 0.290 nan 8.250 nan 0.000 0.441 198 H N 0.614 119.591 119.070 -0.154 0.000 2.299 198 H HA -0.045 4.511 4.556 -0.000 0.000 0.302 198 H C 1.951 177.182 175.328 -0.162 0.000 1.078 198 H CA 2.075 58.030 56.048 -0.154 0.000 1.323 198 H CB -0.246 29.402 29.762 -0.189 0.000 1.381 198 H HN 0.126 nan 8.280 nan 0.000 0.498 199 L N 0.021 121.079 121.223 -0.275 0.000 2.083 199 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 199 L C 1.876 178.632 176.870 -0.191 0.000 1.083 199 L CA 1.716 56.382 54.840 -0.289 0.000 0.752 199 L CB -0.323 41.572 42.059 -0.272 0.000 0.899 199 L HN 0.459 nan 8.230 nan 0.000 0.433 200 E N -0.297 119.819 120.200 -0.141 0.000 2.479 200 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 200 E C 1.050 177.594 176.600 -0.093 0.000 1.049 200 E CA 0.415 56.764 56.400 -0.085 0.000 0.870 200 E CB 0.343 30.025 29.700 -0.030 0.000 0.944 200 E HN 0.491 nan 8.360 nan 0.000 0.492 201 G N 2.463 111.183 108.800 -0.133 0.000 2.295 201 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 201 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 201 G C 0.128 174.972 174.900 -0.093 0.000 1.055 201 G CA -0.003 45.026 45.100 -0.119 0.000 0.922 201 G HN 0.226 nan 8.290 nan 0.000 0.503 202 I N 1.471 121.984 120.570 -0.095 0.000 2.529 202 I HA 0.258 4.428 4.170 -0.000 0.000 0.284 202 I C 1.498 177.538 176.117 -0.127 0.000 1.082 202 I CA 0.094 61.343 61.300 -0.086 0.000 1.406 202 I CB 1.060 39.020 38.000 -0.066 0.000 1.405 202 I HN 0.451 nan 8.210 nan 0.000 0.548 203 S N 3.245 118.883 115.700 -0.103 0.000 2.584 203 S HA 0.051 4.520 4.470 -0.000 0.000 0.270 203 S C 0.640 175.134 174.600 -0.176 0.000 1.346 203 S CA -0.628 57.499 58.200 -0.121 0.000 1.018 203 S CB 1.035 64.194 63.200 -0.068 0.000 0.899 203 S HN 0.579 nan 8.310 nan 0.000 0.542 204 D N 1.322 121.599 120.400 -0.205 0.000 2.149 204 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 204 D C 1.738 178.002 176.300 -0.061 0.000 0.990 204 D CA 1.589 55.454 54.000 -0.226 0.000 0.839 204 D CB -0.286 40.477 40.800 -0.062 0.000 0.948 204 D HN 0.706 nan 8.370 nan 0.000 0.460 205 E N 0.522 120.702 120.200 -0.034 0.000 2.028 205 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 205 E C 1.617 178.217 176.600 -0.001 0.000 0.984 205 E CA 0.947 57.346 56.400 -0.001 0.000 0.800 205 E CB -0.224 29.476 29.700 -0.001 0.000 0.758 205 E HN 0.209 nan 8.360 nan 0.000 0.448 206 D N 0.003 120.393 120.400 -0.017 0.000 2.219 206 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 206 D C 1.790 178.094 176.300 0.006 0.000 0.970 206 D CA 0.352 54.349 54.000 -0.004 0.000 0.851 206 D CB -0.139 40.655 40.800 -0.011 0.000 0.943 206 D HN 0.088 nan 8.370 nan 0.000 0.488 207 I N 1.174 121.734 120.570 -0.015 0.000 2.423 207 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 207 I C 1.994 178.141 176.117 0.050 0.000 1.151 207 I CA 0.543 61.846 61.300 0.005 0.000 1.421 207 I CB -0.164 37.816 38.000 -0.033 0.000 1.079 207 I HN -0.036 nan 8.210 nan 0.000 0.431 208 I N 0.409 121.013 120.570 0.057 0.000 2.567 208 I HA -0.291 3.879 4.170 -0.000 0.000 0.257 208 I C 1.394 177.556 176.117 0.075 0.000 1.184 208 I CA 1.333 62.679 61.300 0.076 0.000 1.451 208 I CB -0.306 37.736 38.000 0.069 0.000 1.089 208 I HN 0.305 nan 8.210 nan 0.000 0.441 209 N N 0.816 119.554 118.700 0.064 0.000 2.398 209 N HA 0.112 4.852 4.740 -0.000 0.000 0.188 209 N C 0.008 175.572 175.510 0.089 0.000 1.122 209 N CA 0.328 53.419 53.050 0.069 0.000 0.866 209 N CB 0.466 38.986 38.487 0.054 0.000 0.970 209 N HN 0.219 nan 8.380 nan 0.000 0.462 210 I N 1.580 122.209 120.570 0.099 0.000 2.304 210 I HA 0.181 4.350 4.170 -0.000 0.000 0.291 210 I C 0.218 176.412 176.117 0.129 0.000 1.018 210 I CA 0.113 61.493 61.300 0.134 0.000 1.260 210 I CB 0.738 38.812 38.000 0.122 0.000 1.390 210 I HN -0.282 nan 8.210 nan 0.000 0.475 211 T N 7.607 122.251 114.554 0.150 0.000 2.848 211 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 211 T C -0.087 174.695 174.700 0.137 0.000 0.995 211 T CA -0.500 61.671 62.100 0.119 0.000 0.970 211 T CB 1.745 70.662 68.868 0.082 0.000 0.976 211 T HN 0.246 nan 8.240 nan 0.000 0.441 212 L N 5.473 126.762 121.223 0.109 0.000 2.307 212 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 212 L C -2.051 174.811 176.870 -0.014 0.000 1.023 212 L CA -2.217 52.688 54.840 0.109 0.000 0.810 212 L CB 1.627 43.771 42.059 0.142 0.000 1.231 212 L HN 0.363 nan 8.230 nan 0.000 0.423 213 P HA 0.179 nan 4.420 nan 0.000 0.279 213 P C -0.560 176.678 177.300 -0.102 0.000 1.252 213 P CA -0.428 62.595 63.100 -0.129 0.000 0.811 213 P CB 1.128 32.697 31.700 -0.218 0.000 1.035 214 T N -3.278 111.212 114.554 -0.107 0.000 2.918 214 T HA 0.374 4.724 4.350 -0.000 0.000 0.302 214 T C 1.119 175.765 174.700 -0.089 0.000 1.045 214 T CA 0.296 62.312 62.100 -0.141 0.000 1.114 214 T CB -0.490 68.300 68.868 -0.131 0.000 0.965 214 T HN 0.818 nan 8.240 nan 0.000 0.540 215 G N 1.068 109.815 108.800 -0.088 0.000 2.356 215 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.296 215 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.296 215 G C -0.112 174.779 174.900 -0.016 0.000 1.022 215 G CA 0.104 45.180 45.100 -0.041 0.000 0.961 215 G HN 1.168 nan 8.290 nan 0.000 0.510 216 V N 0.557 120.474 119.914 0.005 0.000 2.483 216 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 216 V C -1.963 174.200 176.094 0.115 0.000 1.027 216 V CA -1.858 60.476 62.300 0.058 0.000 0.855 216 V CB 2.387 34.237 31.823 0.046 0.000 0.995 216 V HN 0.129 nan 8.190 nan 0.000 0.424 217 P HA 0.265 nan 4.420 nan 0.000 0.267 217 P C -0.671 176.694 177.300 0.107 0.000 1.205 217 P CA 0.245 63.378 63.100 0.056 0.000 0.765 217 P CB 0.414 32.118 31.700 0.007 0.000 0.828 218 I N 3.851 124.451 120.570 0.051 0.000 2.354 218 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 218 I C -0.131 175.979 176.117 -0.013 0.000 1.007 218 I CA -0.992 60.301 61.300 -0.011 0.000 1.167 218 I CB 1.252 39.211 38.000 -0.067 0.000 1.320 218 I HN 0.163 nan 8.210 nan 0.000 0.458 219 L N 8.076 129.297 121.223 -0.004 0.000 2.292 219 L HA 0.598 4.937 4.340 -0.000 0.000 0.284 219 L C -1.138 175.754 176.870 0.037 0.000 1.065 219 L CA -0.180 54.688 54.840 0.047 0.000 0.806 219 L CB 1.304 43.412 42.059 0.083 0.000 1.175 219 L HN 0.520 nan 8.230 nan 0.000 0.431 220 L N 4.519 125.785 121.223 0.072 0.000 2.436 220 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 220 L C -0.932 175.997 176.870 0.098 0.000 0.974 220 L CA -0.197 54.681 54.840 0.063 0.000 0.826 220 L CB 1.924 44.007 42.059 0.039 0.000 1.291 220 L HN 0.777 nan 8.230 nan 0.000 0.406 221 E N 4.695 124.943 120.200 0.079 0.000 2.166 221 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 221 E C -1.657 175.006 176.600 0.104 0.000 0.941 221 E CA -0.588 55.870 56.400 0.097 0.000 0.784 221 E CB 1.168 30.904 29.700 0.060 0.000 1.115 221 E HN 0.661 nan 8.360 nan 0.000 0.399 222 L N 3.400 124.725 121.223 0.169 0.000 2.333 222 L HA 0.426 4.766 4.340 -0.000 0.000 0.269 222 L C -0.037 176.963 176.870 0.216 0.000 1.010 222 L CA -1.159 53.797 54.840 0.194 0.000 0.818 222 L CB 1.513 43.729 42.059 0.263 0.000 1.306 222 L HN 0.674 nan 8.230 nan 0.000 0.430 223 D N -0.703 119.796 120.400 0.165 0.000 2.511 223 D HA 0.042 4.682 4.640 -0.000 0.000 0.276 223 D C 0.802 177.242 176.300 0.234 0.000 1.220 223 D CA -0.569 53.504 54.000 0.122 0.000 1.077 223 D CB 0.351 41.188 40.800 0.062 0.000 1.126 223 D HN 0.678 nan 8.370 nan 0.000 0.583 224 E N -0.964 119.330 120.200 0.157 0.000 2.331 224 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 224 E C 0.473 177.187 176.600 0.191 0.000 1.008 224 E CA 0.834 57.372 56.400 0.230 0.000 0.843 224 E CB -0.466 29.298 29.700 0.107 0.000 0.761 224 E HN 0.264 nan 8.360 nan 0.000 0.507 225 N N 0.713 119.495 118.700 0.136 0.000 2.235 225 N HA 0.161 4.901 4.740 -0.000 0.000 0.209 225 N C -0.006 175.571 175.510 0.113 0.000 1.122 225 N CA 0.123 53.232 53.050 0.098 0.000 0.845 225 N CB 0.618 39.143 38.487 0.063 0.000 1.004 225 N HN 0.175 nan 8.380 nan 0.000 0.499 226 L N 0.081 121.399 121.223 0.158 0.000 3.717 226 L HA -0.258 4.082 4.340 -0.000 0.000 0.411 226 L C -0.491 176.473 176.870 0.157 0.000 1.233 226 L CA 0.744 55.698 54.840 0.190 0.000 0.917 226 L CB -0.946 41.237 42.059 0.206 0.000 1.902 226 L HN 0.129 nan 8.230 nan 0.000 0.894 227 R N 0.320 120.876 120.500 0.094 0.000 2.711 227 R HA 0.750 5.090 4.340 -0.000 0.000 0.284 227 R C 0.290 176.606 176.300 0.027 0.000 0.968 227 R CA -0.029 56.080 56.100 0.015 0.000 0.924 227 R CB 1.576 31.866 30.300 -0.016 0.000 1.162 227 R HN 0.164 nan 8.270 nan 0.000 0.465 228 A N 1.926 124.740 122.820 -0.009 0.000 2.546 228 A HA 0.084 4.404 4.320 -0.000 0.000 0.243 228 A C 1.242 178.829 177.584 0.005 0.000 1.063 228 A CA -0.162 51.876 52.037 0.003 0.000 0.757 228 A CB 0.255 19.243 19.000 -0.020 0.000 0.991 228 A HN 0.526 nan 8.150 nan 0.000 0.503 229 V N 2.762 122.686 119.914 0.016 0.000 2.591 229 V HA 0.209 4.329 4.120 -0.000 0.000 0.249 229 V C 1.473 177.562 176.094 -0.007 0.000 1.053 229 V CA 1.865 64.168 62.300 0.006 0.000 1.068 229 V CB -0.854 30.974 31.823 0.010 0.000 0.689 229 V HN 1.164 nan 8.190 nan 0.000 0.462 230 G N -0.718 108.076 108.800 -0.011 0.000 2.687 230 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 230 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 230 G C -3.123 171.756 174.900 -0.036 0.000 1.420 230 G CA -0.822 44.263 45.100 -0.025 0.000 0.796 230 G HN -0.020 nan 8.290 nan 0.000 0.485 231 P HA 0.126 nan 4.420 nan 0.000 0.271 231 P C -0.283 176.928 177.300 -0.148 0.000 1.233 231 P CA -0.117 62.917 63.100 -0.110 0.000 0.789 231 P CB 0.319 31.911 31.700 -0.181 0.000 0.951 232 H N 0.051 119.031 119.070 -0.149 0.000 2.771 232 H HA 0.223 4.779 4.556 -0.000 0.000 0.364 232 H C -0.502 174.647 175.328 -0.298 0.000 1.133 232 H CA -0.119 55.796 56.048 -0.222 0.000 1.423 232 H CB 0.333 29.918 29.762 -0.296 0.000 1.425 232 H HN 0.422 nan 8.280 nan 0.000 0.606 233 Q N 1.868 121.521 119.800 -0.245 0.000 2.353 233 Q HA 0.362 4.702 4.340 -0.000 0.000 0.268 233 Q C -1.088 174.773 176.000 -0.230 0.000 1.045 233 Q CA -0.664 54.993 55.803 -0.243 0.000 0.811 233 Q CB 2.182 30.872 28.738 -0.079 0.000 1.305 233 Q HN 0.478 nan 8.270 nan 0.000 0.447 234 F N 1.814 121.793 119.950 0.049 0.000 2.404 234 F HA 0.314 4.840 4.527 -0.000 0.000 0.345 234 F C 0.081 175.902 175.800 0.036 0.000 1.110 234 F CA -0.769 57.264 58.000 0.054 0.000 1.130 234 F CB 0.734 39.764 39.000 0.050 0.000 1.129 234 F HN 0.218 nan 8.300 nan 0.000 0.500 235 L N 3.742 125.091 121.223 0.210 0.000 2.290 235 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 235 L C 0.552 177.491 176.870 0.115 0.000 1.078 235 L CA -0.156 54.763 54.840 0.131 0.000 0.815 235 L CB 0.513 42.629 42.059 0.093 0.000 1.162 235 L HN 0.927 nan 8.230 nan 0.000 0.435 236 G N 2.673 111.528 108.800 0.091 0.000 2.315 236 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.296 236 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.296 236 G C -1.449 173.483 174.900 0.054 0.000 1.289 236 G CA -0.855 44.283 45.100 0.065 0.000 0.996 236 G HN 0.558 nan 8.290 nan 0.000 0.487 237 D N 0.788 121.209 120.400 0.035 0.000 2.363 237 D HA 0.139 4.779 4.640 -0.000 0.000 0.263 237 D C 1.554 177.866 176.300 0.021 0.000 1.258 237 D CA -0.160 53.855 54.000 0.025 0.000 0.907 237 D CB 0.944 41.753 40.800 0.015 0.000 1.107 237 D HN 0.338 nan 8.370 nan 0.000 0.495 238 Q N 3.139 122.956 119.800 0.029 0.000 2.181 238 Q HA -0.180 4.160 4.340 -0.000 0.000 0.205 238 Q C 1.395 177.397 176.000 0.003 0.000 0.980 238 Q CA 1.321 57.141 55.803 0.028 0.000 0.862 238 Q CB 0.044 28.806 28.738 0.040 0.000 0.905 238 Q HN 0.573 nan 8.270 nan 0.000 0.429 239 E N 0.628 120.829 120.200 0.002 0.000 2.072 239 E HA -0.041 4.308 4.350 -0.000 0.000 0.190 239 E C 1.840 178.429 176.600 -0.019 0.000 0.982 239 E CA 1.218 57.614 56.400 -0.007 0.000 0.803 239 E CB -0.357 29.342 29.700 -0.002 0.000 0.755 239 E HN 0.368 nan 8.360 nan 0.000 0.453 240 A N 0.341 123.149 122.820 -0.019 0.000 1.969 240 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 240 A C 2.195 179.746 177.584 -0.056 0.000 1.169 240 A CA 0.921 52.941 52.037 -0.028 0.000 0.635 240 A CB -0.517 18.472 19.000 -0.018 0.000 0.810 240 A HN 0.196 nan 8.150 nan 0.000 0.445 241 I N -0.728 119.800 120.570 -0.071 0.000 2.252 241 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 241 I C 2.618 178.631 176.117 -0.173 0.000 1.102 241 I CA 0.935 62.145 61.300 -0.151 0.000 1.385 241 I CB -0.247 37.654 38.000 -0.165 0.000 1.064 241 I HN 0.277 nan 8.210 nan 0.000 0.414 242 Q N 0.635 120.373 119.800 -0.102 0.000 2.119 242 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 242 Q C 2.444 178.405 176.000 -0.064 0.000 0.972 242 Q CA 1.769 57.526 55.803 -0.077 0.000 0.847 242 Q CB -0.467 28.251 28.738 -0.033 0.000 0.903 242 Q HN 0.551 nan 8.270 nan 0.000 0.433 243 A N 0.891 123.679 122.820 -0.053 0.000 1.902 243 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 243 A C 2.300 179.854 177.584 -0.050 0.000 1.181 243 A CA 1.863 53.876 52.037 -0.040 0.000 0.623 243 A CB -0.609 18.373 19.000 -0.031 0.000 0.818 243 A HN 0.355 nan 8.150 nan 0.000 0.443 244 A N -0.157 122.620 122.820 -0.072 0.000 1.930 244 A HA -0.036 4.283 4.320 -0.000 0.000 0.217 244 A C 2.106 179.641 177.584 -0.082 0.000 1.175 244 A CA 1.413 53.403 52.037 -0.078 0.000 0.627 244 A CB -0.550 18.389 19.000 -0.102 0.000 0.815 244 A HN 0.491 nan 8.150 nan 0.000 0.443 245 I N -0.587 119.917 120.570 -0.110 0.000 2.226 245 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 245 I C 2.548 178.643 176.117 -0.037 0.000 1.100 245 I CA 1.809 63.056 61.300 -0.089 0.000 1.374 245 I CB -0.223 37.710 38.000 -0.111 0.000 1.057 245 I HN 0.383 nan 8.210 nan 0.000 0.413 246 K N 1.536 121.917 120.400 -0.032 0.000 2.097 246 K HA -0.251 4.068 4.320 -0.000 0.000 0.206 246 K C 2.223 178.818 176.600 -0.009 0.000 1.049 246 K CA 1.517 57.797 56.287 -0.013 0.000 0.933 246 K CB -0.038 32.455 32.500 -0.013 0.000 0.717 246 K HN 0.118 nan 8.250 nan 0.000 0.442 247 K N 0.395 120.784 120.400 -0.018 0.000 2.057 247 K HA -0.120 4.199 4.320 -0.000 0.000 0.207 247 K C 1.799 178.395 176.600 -0.008 0.000 1.049 247 K CA 1.434 57.712 56.287 -0.015 0.000 0.931 247 K CB 0.052 32.539 32.500 -0.021 0.000 0.714 247 K HN 0.013 nan 8.250 nan 0.000 0.440 248 V N 1.782 121.692 119.914 -0.006 0.000 2.358 248 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 248 V C 1.943 178.054 176.094 0.029 0.000 1.047 248 V CA 1.968 64.275 62.300 0.011 0.000 1.035 248 V CB -0.423 31.409 31.823 0.015 0.000 0.658 248 V HN 0.399 nan 8.190 nan 0.000 0.452 249 E N -0.024 120.193 120.200 0.028 0.000 2.106 249 E HA -0.218 4.131 4.350 -0.000 0.000 0.192 249 E C 1.781 178.402 176.600 0.034 0.000 0.984 249 E CA 1.360 57.785 56.400 0.042 0.000 0.806 249 E CB -0.201 29.521 29.700 0.036 0.000 0.750 249 E HN 0.569 nan 8.360 nan 0.000 0.458 250 D N 0.736 121.147 120.400 0.018 0.000 2.348 250 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 250 D C 1.583 177.886 176.300 0.004 0.000 0.970 250 D CA 0.632 54.638 54.000 0.011 0.000 0.889 250 D CB -0.081 40.720 40.800 0.003 0.000 0.912 250 D HN 0.242 nan 8.370 nan 0.000 0.524 251 Q N -0.263 119.536 119.800 -0.002 0.000 2.291 251 Q HA -0.012 4.328 4.340 -0.000 0.000 0.206 251 Q C 1.638 177.623 176.000 -0.025 0.000 0.976 251 Q CA 1.083 56.869 55.803 -0.029 0.000 0.875 251 Q CB 0.083 28.792 28.738 -0.050 0.000 0.927 251 Q HN 0.194 nan 8.270 nan 0.000 0.450 252 G N 0.201 109.013 108.800 0.021 0.000 3.502 252 G HA2 0.138 4.098 3.960 -0.000 0.000 0.267 252 G HA3 0.138 4.098 3.960 -0.000 0.000 0.267 252 G C -0.158 174.778 174.900 0.060 0.000 1.090 252 G CA -0.261 44.874 45.100 0.059 0.000 0.795 252 G HN -0.022 nan 8.290 nan 0.000 0.535 253 K N 0.136 120.557 120.400 0.034 0.000 2.259 253 K HA 0.534 4.853 4.320 -0.000 0.000 0.249 253 K C -0.633 175.979 176.600 0.020 0.000 0.942 253 K CA -0.798 55.508 56.287 0.031 0.000 0.816 253 K CB 3.061 35.576 32.500 0.024 0.000 1.155 253 K HN -0.107 nan 8.250 nan 0.000 0.428 254 V N 2.389 122.315 119.914 0.021 0.000 2.715 254 V HA 0.120 4.240 4.120 -0.000 0.000 0.299 254 V C 0.623 176.722 176.094 0.007 0.000 1.054 254 V CA -0.399 61.910 62.300 0.014 0.000 1.077 254 V CB 0.662 32.493 31.823 0.014 0.000 0.972 254 V HN 0.842 nan 8.190 nan 0.000 0.484 255 K N 2.881 123.283 120.400 0.002 0.000 2.419 255 K HA 0.508 4.828 4.320 -0.000 0.000 0.282 255 K C 0.152 176.752 176.600 0.001 0.000 1.056 255 K CA 0.640 56.927 56.287 -0.000 0.000 1.035 255 K CB -0.362 32.135 32.500 -0.004 0.000 0.921 255 K HN 1.086 nan 8.250 nan 0.000 0.472 256 Q N 0.000 119.801 119.800 0.001 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 256 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481